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| CAS No.: | 114281-19-5 |
|---|---|
| Name: | Levitide |
| Molecular Structure: | |
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| Formula: | C66H119N21O19S |
| Molecular Weight: | 1542.8454 |
| Synonyms: | L-Glutamamide,5-oxo-L-prolylglycyl-L-methionyl-L-isoleucylglycyl-L-threonyl-L-leucyl-L-threonyl-L-seryl-L-lysyl-L-arginyl-L-isoleucyl-L-lysyl-; |
| Density: | 1.44 g/cm3 |
| PSA: | 693.51000 |
| LogP: | 1.15020 |
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- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
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- Total:19 Page 1 of 1 1
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Specification
The Levitide, with its CAS registry number 114281-19-5, has the molecular formula of C66H119N21O19S and the molecular weight of 1542.85. And it has the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]pentanediamide.
The characteristics of Levitide are as follows: (1)ACD/LogP: -5.11; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -10.2; (4)ACD/LogD (pH 7.4): -10.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 40; (10)#H bond donors: 29; (11)#Freely Rotating Bonds: 59; (12)Polar Surface Area: 403.27 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 383.82 cm3; (15)Molar Volume: 1065.2 cm3; (16)Polarizability: 152.16×10-24cm3; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.44 g/cm3; (19)Tautomer Count: 1001; (20)Exact Mass: 1541.871181; (21)MonoIsotopic Mass: 1541.871181; (22)Topological Polar Surface Area: 696; (23)Heavy Atom Count: 107; (24)Complexity: 3000; (25)Defined Atom StereoCenter Count: 16; (26)Covalently-Bonded Unit Count:1.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CCSC)NC(=O)CNC(=O)C1CCC(=O)N1
(2)Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]
(CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC
(=O)N)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1
(3)InChI: InChI=1S/C66H119N21O19S/c1-10-34(5)50(85-59(100)43(24-28-107-9)77-48(93)
30-74-55(96)42-21-23-47(92)76-42)62(103)75-31-49(94)84-52(36(7)89)64
(105)82-44(29-33(3)4)60(101)87-53(37(8)90)65(106)83-45(32-88)61(102)80-
39(17-12-14-25-67)57(98)79-41(19-16-27-73-66(71)72)58(99)86-51(35(6)11-
2)63(104)81-40(18-13-15-26-68)56(97)78-38(54(70)95)20-22-46(69)91/h33-
45,50-53,88-90H,10-32,67-68H2,1-9H3,(H2,69,91)(H2,70,95)(H,74,96)(H,75,
103)(H,76,92)(H,77,93)(H,78,97)(H,79,98)(H,80,102)(H,81,104)(H,82,
105)(H,83,106)(H,84,94)(H,85,100)(H,86,99)(H,87,101)(H4,71,72,73)/t34-,
35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,50-,51-,52-,53-/m0/s1
(4)InChIKey: LDCPZBREJGHLQM-MUFHBRNXSA-N